6V1C

Crystal structure of human trefoil factor 3 in complex with its cognate ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9536
Spacegroup name	P 41 21 2
Unit cell lengths	37.588, 37.588, 87.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.535 - 1.550
R-factor	0.1745
Rwork	0.174
R-free	0.18820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2psp
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.740	43.740	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.084	0.031	2.021
Rmeas	0.088	0.034	2.117
Rpim	0.026	0.012	0.622
Total number of observations	112139	581	5477
Number of reflections	9760	91	478
<I/σ(I)>	15.8	42.5	1.3
Completeness [%]	100.0	99.8	100
Redundancy	11.5	6.4	11.5
CC(1/2)	0.999	0.999	0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	298	2 M NH4SO4, 0.2 M potassium sodium tartrate, and 0.1 M trisodium citrate-citric acid, pH 5.6